(4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one
| Internal ID | 7978cc12-5af5-49bc-b800-3995b573165f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Styrenes |
| IUPAC Name | (4S,6E,8E)-4-methyl-9-phenylnona-6,8-dien-3-one |
| SMILES (Canonical) | CCC(=O)C(C)CC=CC=CC1=CC=CC=C1 |
| SMILES (Isomeric) | CCC(=O)[C@@H](C)C/C=C/C=C/C1=CC=CC=C1 |
| InChI | InChI=1S/C16H20O/c1-3-16(17)14(2)10-6-4-7-11-15-12-8-5-9-13-15/h4-9,11-14H,3,10H2,1-2H3/b6-4+,11-7+/t14-/m0/s1 |
| InChI Key | QCRQTOJPDNPERU-ZSRCQLHLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8786 | 87.86% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.4813 | 48.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8811 | 88.11% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6454 | 64.54% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9255 | 92.55% |
| CYP3A4 substrate | - | 0.6826 | 68.26% |
| CYP2C9 substrate | - | 0.8117 | 81.17% |
| CYP2D6 substrate | - | 0.7807 | 78.07% |
| CYP3A4 inhibition | - | 0.8842 | 88.42% |
| CYP2C9 inhibition | - | 0.8744 | 87.44% |
| CYP2C19 inhibition | - | 0.8056 | 80.56% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | + | 0.7770 | 77.70% |
| CYP2C8 inhibition | - | 0.8123 | 81.23% |
| CYP inhibitory promiscuity | - | 0.5494 | 54.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5081 | 50.81% |
| Carcinogenicity (trinary) | Non-required | 0.6603 | 66.03% |
| Eye corrosion | + | 0.4949 | 49.49% |
| Eye irritation | - | 0.6842 | 68.42% |
| Skin irritation | + | 0.8033 | 80.33% |
| Skin corrosion | - | 0.9506 | 95.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7067 | 70.67% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5771 | 57.71% |
| skin sensitisation | + | 0.9599 | 95.99% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.7568 | 75.68% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8235 | 82.35% |
| Acute Oral Toxicity (c) | III | 0.7805 | 78.05% |
| Estrogen receptor binding | - | 0.5828 | 58.28% |
| Androgen receptor binding | + | 0.5354 | 53.54% |
| Thyroid receptor binding | - | 0.7541 | 75.41% |
| Glucocorticoid receptor binding | - | 0.8234 | 82.34% |
| Aromatase binding | - | 0.6088 | 60.88% |
| PPAR gamma | - | 0.7361 | 73.61% |
| Honey bee toxicity | - | 0.9738 | 97.38% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.94% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.69% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.64% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.86% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.23% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.26% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.86% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.39% | 99.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.11% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.24% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102318873 |
| LOTUS | LTS0261306 |
| wikiData | Q105218489 |